2-[4-[2-(2-carboxyphenyl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(2-carboxyphenyl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(2-carboxyphenyl)thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(2-carboxyphenyl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C25H18N2O5S MolecularWeight: 458.48582

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)NC(=O)CSC4=CC=CC=C4C(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)NC(=O)CSC4=CC=CC=C4C(=O)O)C(=O)O

InChI

InChI=1S/C25H18N2O5S/c28-23(14-33-22-8-4-2-6-18(22)24(29)30)26-16-11-9-15(10-12-16)21-13-19(25(31)32)17-5-1-3-7-20(17)27-21/h1-13H,14H2,(H,26,28)(H,29,30)(H,31,32)